ACCESSION: MSBNK-Keio_Univ-KO003349
RECORD_TITLE: 1-Methyl-2-pyrrolidone; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M024

CH$NAME: 1-Methyl-2-pyrrolidone
CH$NAME: 1-Methyl-2-pyrrolidinone
CH$NAME: N-Methyl-2-pyrrolidinone
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₅H₉NO
CH$EXACT_MASS: 99.06841
CH$SMILES: CN(C1)C(=O)CC1
CH$IUPAC: InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3
CH$LINK: CAS 872-50-4
CH$LINK: CHEBI 7307
CH$LINK: KEGG C11118
CH$LINK: NIKKAJI J26.033I
CH$LINK: PUBCHEM SID:13300
CH$LINK: INCHIKEY SECXISVLQFMRJM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6020856

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 100
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0zfr-8900000000-49455aab0a6c37691a02
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  41.100 242574.5 15
  44.000 64356.5 4
  45.200 84158.5 5
  54.000 19802.0 1
  55.200 118812.0 7
  56.300 168317.0 10
  58.100 8163374.5 506
  59.600 44554.5 3
  67.000 89109.0 6
  67.800 59406.0 4
  68.900 3331686.5 207
  70.200 440594.5 27
  70.900 277228.0 17
  72.200 212871.5 13
  80.200 84158.5 5
  82.100 752476.0 47
  83.000 54455.5 3
  98.000 990100.0 61
  100.000 16113877.5 999
//